CID 736519

29527-27-3

Structural Information

Molecular Formula

C₉H₈ClN₃S

SMILES

CN1C(=NNC1=S)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)

InChIKey

HAWRMYDVPCGDJW-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 25
Patents: 225.01274 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.02002	144.6
[M+Na]+	248.00196	157.4
[M-H]-	224.00546	147.4
[M+NH4]+	243.04656	162.1
[M+K]+	263.97590	150.6
[M+H-H2O]+	208.01000	137.9
[M+HCOO]-	270.01094	156.5
[M+CH3COO]-	284.02659	157.6
[M+Na-2H]-	245.98741	145.9
[M]+	225.01219	147.0
[M]-	225.01329	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe